Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199786

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1199786
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 164
  • Number of elements: 6
  • Element list: ['Zn', 'P', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O-P-Zn
  • Density: 2.7744852387734813
  • Atomic Density: 0.08884412335766934
  • Unit Cell Volume: 1845.9296327317854
  • Molar Volume: 6.778322000832875
  • Full Formula: Zn20 P16 H48 C8 N8 O64
  • Reduced Formula: Zn5P4H12C2(NO8)2
  • Formula Anonymous: A2B2C4D5E12F16
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -998.45388701
  • Final energy per atom: -6.088133457378049
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.